(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one

C27H36O3Si — CID 134918755

IUPAC(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H]1C=CC(=O)O1
InChIInChI=1S/C27H36O3Si/c1-21(20-22(2)25-16-17-26(28)30-25)18-19-29-31(27(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,21-22,25H,18-20H2,1-5H3/t21-,22-,25-/m1/s1
InChIKeySSNJGCMHPKOTDR-TZBSWOFLSA-N
MW436.67 g/mol
LogP5.10
Rot. Bonds9

About (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one

(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one (PubChem CID 134918755) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one
PubChem CID134918755
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Name(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H]1C=CC(=O)O1
InChIInChI=1S/C27H36O3Si/c1-21(20-22(2)25-16-17-26(28)30-25)18-19-29-31(27(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,21-22,25H,18-20H2,1-5H3/t21-,22-,25-/m1/s1
InChIKeySSNJGCMHPKOTDR-TZBSWOFLSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one (CID 134918755) is (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one is C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C)[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one?
The InChIKey is SSNJGCMHPKOTDR-TZBSWOFLSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-21(20-22(2)25-16-17-26(28)30-25)18-19-29-31(27(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,21-22,25H,18-20H2,1-5H3/t21-,22-,25-/m1/s1.
What are the key properties of (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one?
(2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one has a molecular weight of 436.67 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhexan-2-yl]-2H-furan-5-one is sourced from PubChem (CID 134918755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).